7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

C18H20F3N4O3+ — CID 118038613

IUPAC7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOC(OC)c1ccc2c(n1)[N+](C(N)=O)(c1ccc(C(F)(F)F)cn1)CCC2
InChIInChI=1S/C18H19F3N4O3/c1-27-16(28-2)13-7-5-11-4-3-9-25(17(22)26,15(11)24-13)14-8-6-12(10-23-14)18(19,20)21/h5-8,10,16H,3-4,9H2,1-2H3,(H-,22,26)/p+1
InChIKeyRBHLIUNWCCJJQB-UHFFFAOYSA-O
MW397.38 g/mol
LogP3.45
Rot. Bonds4

About 7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (PubChem CID 118038613) has the molecular formula C18H20F3N4O3+ and a molecular weight of 397.38 g/mol. Its IUPAC name is 7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.

Molecular Properties

Compound Name7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
PubChem CID118038613
Molecular FormulaC18H20F3N4O3+
Molecular Weight397.38 g/mol
Exact Mass397.15
IUPAC Name7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOC(OC)c1ccc2c(n1)[N+](C(N)=O)(c1ccc(C(F)(F)F)cn1)CCC2
InChIInChI=1S/C18H19F3N4O3/c1-27-16(28-2)13-7-5-11-4-3-9-25(17(22)26,15(11)24-13)14-8-6-12(10-23-14)18(19,20)21/h5-8,10,16H,3-4,9H2,1-2H3,(H-,22,26)/p+1
InChIKeyRBHLIUNWCCJJQB-UHFFFAOYSA-O
XLogP3.45
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The IUPAC name of 7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (CID 118038613) is 7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.
What is the SMILES notation for 7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The canonical SMILES for 7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is COC(OC)c1ccc2c(n1)[N+](C(N)=O)(c1ccc(C(F)(F)F)cn1)CCC2.
What is the InChIKey of 7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The InChIKey is RBHLIUNWCCJJQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19F3N4O3/c1-27-16(28-2)13-7-5-11-4-3-9-25(17(22)26,15(11)24-13)14-8-6-12(10-23-14)18(19,20)21/h5-8,10,16H,3-4,9H2,1-2H3,(H-,22,26)/p+1.
What are the key properties of 7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide has a molecular weight of 397.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is sourced from PubChem (CID 118038613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).